3-chloro-4-(propylamino)benzoic acid

C10H12ClNO2 — CID 63089109

IUPAC3-chloro-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-5-12-9-4-3-7(10(13)14)6-8(9)11/h3-4,6,12H,2,5H2,1H3,(H,13,14)
InChIKeyGZHRKHCSEZINCX-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.86
Rot. Bonds4

About 3-chloro-4-(propylamino)benzoic acid

3-chloro-4-(propylamino)benzoic acid (PubChem CID 63089109) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 3-chloro-4-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(propylamino)benzoic acid
PubChem CID63089109
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name3-chloro-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-5-12-9-4-3-7(10(13)14)6-8(9)11/h3-4,6,12H,2,5H2,1H3,(H,13,14)
InChIKeyGZHRKHCSEZINCX-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342805
3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid
CID 20536446
3-chloro-4-(ethylsulfinylamino)benzoic acid
CID 127020272
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
CID 107866980
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114541167
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(propylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(propylamino)benzoic acid (CID 63089109) is 3-chloro-4-(propylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(propylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(propylamino)benzoic acid is CCCNc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(propylamino)benzoic acid?
The InChIKey is GZHRKHCSEZINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-5-12-9-4-3-7(10(13)14)6-8(9)11/h3-4,6,12H,2,5H2,1H3,(H,13,14).
What are the key properties of 3-chloro-4-(propylamino)benzoic acid?
3-chloro-4-(propylamino)benzoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(propylamino)benzoic acid is sourced from PubChem (CID 63089109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).